class PySCF_workflow

This class manages the workflow of PySCF calculations.

Module usage

from turboworkflows.workflow_pyscf import PySCF_workflow

Constructor arguments

job parameters

argument	type	default value	description
server_machine_name	str	localhost	name of the server machine for job submission.
queue_label	str	(None)	queue label for job submission.
mpi	bool	False	use MPI parallelization.
version	str	stable	version of packages to use.
sleep_time	int	1800	interval of job status check in seconds.

pyscf parameters

argument	type	default value	description
structure_file	str	(mandatory)	path to the structure file.
ghost_atoms_index	list	[]	list of ghost atom indices.
trexio_filename	str	trexio.hdf5	output TREXIO filename.
pyscf_rerun	bool	False	if True, force rerun even if pickle file exists.
init_guess	str	minao	initial guess method.
cell_precision	float	1.0e-8	cell precision for periodic calculations.
multigrid_fftdf	bool	False	use multigrid FFT for DFT.
level_shift_factor	float	0.0	level shift factor for SCF convergence.
charge	int	0	total charge.
spin	int	0	total spin
spin_restricted	bool	True	use restricted calculation.
basis	Union[str, dict]	ccecp-ccpvtz	basis set specification.
ecp	Union[str, dict]	ccecp	effective core potential specification.
scf_method	str	DFT	SCF method. options: HF, DFT.
dft_xc	str	LDA_X,LDA_C_PZ	DFT exchange-correlation functional.
mp2_flag	bool	False	perform MP2 calculation.
ccsd_flag	bool	False	perform CCSD calculation.
pyscf_output	str	out.pyscf	PySCF output filename.
pyscf_chkfile	str	pyscf.chk	PySCF checkpoint filename.
solver_newton	bool	False	use Newton solver.
twist_average	bool	False	perform twist-averaged calculation.
exp_to_discard	float	0.10	exponent threshold for discarding basis functions.
kpt	list	[0.0, 0.0, 0.0]	k-point in crystal coordinates.
kpt_grid	list	[1, 1, 1]	k-point grid [nkx, nky, nkz]
smearing_method	str	fermi	smearing method.
smearing_sigma	float	0.00	smearing width in Ha.
force_wf_complex	bool	False	force complex wavefunction.
use_jkmethod	bool	False	use JK method for integrals.

Description

In the PySCF_workflow class, the PySCF workflow is executed asynchronously (via async_launch()). The workflow runs an electronic structure calculation with PySCF (HF, DFT, optionally MP2/CCSD) and converts the results to TREXIO format for use in TurboRVB.

If the pkl file already exists and pyscf_rerun is False, the calculation is skipped. Otherwise, the workflow:

Writes a run.py script that calls the PySCF wrapper with the configured options (structure, basis, ECP, SCF method, twist averaging, etc.).
Submits the job as a Python run (no TurboRVB binary), waits for submission and completion using asyncio.sleep(), then fetches output files (e.g. PySCF output, checkpoint, int1e_ovlp.npy).
Loads the SCF result from the checkpoint, stores the total energy in output_values["energy"], and runs pyscf_to_trexio() to produce the TREXIO file (e.g. trexio.hdf5).
Persists state in a pkl file under the pkl directory.

On success, the method returns (status, list of output file paths under the root directory, and an output-values dict containing "energy").